#!/bin/sh -l
#QSUB -queue F4cpu
#QSUB -node 1
#QSUB -mpi 24
#QSUB -omp 1
#PBS -l walltime=02:00:00
#PBS -N Si_CrySPY_ID
cd $PBS_O_WORKDIR


EXEPATH='/path/to/QE/qe-6.1/bin'
EXE='pw.x'

mpijob ${EXEPATH}/$EXE -npool 4 < pwscf.in > pwscf.out

if [ -e "CRASH" ]; then
    exit 1
fi

sed -i -e '3 s/^.*$/done/' stat_job
